(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate

C14H16N2O5S — CID 31523829

IUPAC(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCCc1nnc(COC(=O)c2cc(S(C)(=O)=O)ccc2C)o1
InChIInChI=1S/C14H16N2O5S/c1-4-12-15-16-13(21-12)8-20-14(17)11-7-10(22(3,18)19)6-5-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyAACOTRUFKNGNEV-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.70
Rot. Bonds5

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 31523829) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID31523829
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCCc1nnc(COC(=O)c2cc(S(C)(=O)=O)ccc2C)o1
InChIInChI=1S/C14H16N2O5S/c1-4-12-15-16-13(21-12)8-20-14(17)11-7-10(22(3,18)19)6-5-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyAACOTRUFKNGNEV-UHFFFAOYSA-N
XLogP1.70
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate (CID 31523829) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate is CCc1nnc(COC(=O)c2cc(S(C)(=O)=O)ccc2C)o1.
What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is AACOTRUFKNGNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-4-12-15-16-13(21-12)8-20-14(17)11-7-10(22(3,18)19)6-5-9(11)2/h5-7H,4,8H2,1-3H3.
What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 324.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 31523829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).